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<p class="MsoNormal"><span lang="EN-AU">Hi all<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">Recently started using QE.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">I have query on ‘alat’ units from input file to output in ‘vc-relax’.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">Input alat= 8.04590 and the vc-relaxed file the alat is about 15.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">Both input and out put are copied below.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">I know the vc-relax will do full relaxation of cell parameters. But changing the value to almost ‘double’? I have a doubt, if it is converting some units in out put?
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">Can anyone help me to understand?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">------------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">My input parameters (partly: relevant to question)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> degauss = 2.0000000000d-02<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> ecutrho = 3.6000000000d+02<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> ecutwfc = 4.5000000000d+01<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> ibrav = 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> <span style="background:yellow;mso-highlight:yellow">
A = 8.04590</span><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> nat = 10<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> nosym = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> ntyp = 4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> occupations = 'smearing'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> smearing = 'cold'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> input_dft='PBE'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">conv_thr = 1.0000000000d-08<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">electron_maxstep = 1080<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">mixing_beta = 4.0000000000d-01<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">&ions<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">ion_dynamics = 'bfgs'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">&CELL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">cell_dynamics = 'bfgs'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">cell_dofree = 'all'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">CELL_PARAMETERS {alat}<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> 1.000000000000000 0.000000000000000 0.000000000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> 0.000000000000000 1.000000000000000 0.000000000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> 0.500000000000000 0.500000000000000 0.622894890565381<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU" style="background:yellow;mso-highlight:yellow">OUTPUT (from vc-relaxed)</span><span lang="EN-AU"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU">CELL_PARAMETERS (alat= <span style="background:aqua;mso-highlight:aqua">
15.20454743</span>)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> 0.907043787 -0.000224450 0.000167008<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> -0.000224449 0.907044034 0.000167012<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-AU"> 0.453512311 0.453512433 0.639596537<o:p></o:p></span></p>
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